Compound Detail
CHEMBL517567
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CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL517567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNSGSIISNKYAEX-XUTBCECSSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
3.81
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.11
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.77 | nM | 9.11 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Kappa-type opioid receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
| Mu-type opioid receptor | IC50 | = | 4.0 | nM | 8.4 | Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i... | 19027293 |
| Delta-type opioid receptor | Ki | = | 54.0 | nM | 7.27 | Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... | 19027293 |
| Kappa-type opioid receptor | IC50 | = | 140.0 | nM | 6.85 | Activity at human cloned kappa opioid receptor expressed in CHO cells assessed a... | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 4 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 4 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine